GENERAL INFO
| Title: | Flucycloxuron_E_CONF157_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344047 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H20ClF2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.731970 |
| F2 | C30 | 1.336702 |
| F3 | C31 | 1.334217 |
| O4 | C20 | 1.422522 |
| O4 | N7 | 1.365562 |
| O5 | C27 | 1.214368 |
| O6 | C29 | 1.215188 |
| N7 | C13 | 1.271936 |
| N8 | H50 | 1.015424 |
| N8 | C24 | 1.398948 |
| N8 | C27 | 1.346297 |
| N9 | C27 | 1.406036 |
| N9 | H51 | 1.012415 |
| N9 | C29 | 1.359837 |
| C10 | C11 | 1.495592 |
| C10 | H35 | 1.084169 |
| C10 | C12 | 1.510969 |
| C10 | C13 | 1.482822 |
| C11 | H36 | 1.081433 |
| C11 | H37 | 1.082340 |
| C11 | C12 | 1.491221 |
| C12 | H38 | 1.082450 |
| C12 | H39 | 1.083076 |
| C13 | C14 | 1.482176 |
| C14 | C16 | 1.393640 |
| C14 | C15 | 1.392956 |
| C15 | H40 | 1.082590 |
| C15 | C17 | 1.385978 |
| C16 | C18 | 1.385409 |
| C16 | H41 | 1.081693 |
| C17 | H42 | 1.081616 |
| C17 | C19 | 1.385242 |
| C18 | H43 | 1.081594 |
| C18 | C19 | 1.386247 |
| C20 | C21 | 1.500223 |
| C20 | H44 | 1.093689 |
| C20 | H45 | 1.091032 |
| C21 | C22 | 1.392550 |
| C21 | C23 | 1.389013 |
| C22 | H46 | 1.083757 |
| C22 | C25 | 1.381552 |
| C23 | C26 | 1.388118 |
| C23 | H47 | 1.083355 |
| C24 | C25 | 1.397509 |
| C24 | C26 | 1.394134 |
| C25 | H48 | 1.083890 |
| C26 | H49 | 1.077482 |
| C28 | C29 | 1.493093 |
| C28 | C31 | 1.388827 |
| C28 | C30 | 1.387770 |
| C30 | C32 | 1.378897 |
| C31 | C33 | 1.378349 |
| C32 | C34 | 1.386491 |
| C32 | H52 | 1.081616 |
| C33 | C34 | 1.387246 |
| C33 | H53 | 1.081616 |
| C34 | H54 | 1.081361 |
Solvation input
| CPCM Dielectric | -0.04009666Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2014.66544719 | Eh |
| Nuclear Repulsion | 3277.37783652 | Eh |
| Electronic Energy | -5292.04328371 | Eh |
| One Electron Energy | -9274.85858699 | Eh |
| Two Electron Energy | 3982.81530329 | Eh |
| Potential Energy | -4022.30875513 | Eh |
| Kinetic Energy | 2007.64330794 | Eh |
| Virial Ratio | 2.00349770 | |
| Dispersion correction | -0.024943639 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.09571 | 21.60378 | 2.50806 |
| y | 15.37568 | -14.87313 | 0.50256 |
| z | -2.20217 | 2.07930 | -0.12287 |
| μ [Debye] | 6.50920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66544719 | Eh |
| Final Single Point Energy | -2014.69039083 | |
| CPCM Dielectric | -0.04009666 | Eh |
| Nuclear Repulsion | 3277.37783652 | Eh |
| Dispersion correction | -0.024943639 | Eh |
Report data
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